4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole

C74H48N2S5 — CID 59141211

IUPAC4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC(=C/c1sc(-c2ccc(-c3sc(/C=C/c4scc(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c3nsnc23)c(-c2ccccc2)c1-c1ccccc1)\c1scc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C74H48N2S5/c1-9-25-49(26-10-1)59-47-77-61(65(59)51-29-13-3-14-30-51)43-45-63-67(53-33-17-5-18-34-53)69(55-37-21-7-22-38-55)73(79-63)57-41-42-58(72-71(57)75-81-76-72)74-70(56-39-23-8-24-40-56)68(54-35-19-6-20-36-54)64(80-74)46-44-62-66(52-31-15-4-16-32-52)60(48-78-62)50-27-11-2-12-28-50/h1-48H/b45-43+,46-44+
InChIKeyGDSOSKCOKUZXLU-MWOVFPFUSA-N
MW1125.55 g/mol
LogP22.95
Rot. Bonds14

About 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59141211) has the molecular formula C74H48N2S5 and a molecular weight of 1125.55 g/mol. Its IUPAC name is 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59141211
Molecular FormulaC74H48N2S5
Molecular Weight1125.55 g/mol
Exact Mass1124.24
IUPAC Name4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC(=C/c1sc(-c2ccc(-c3sc(/C=C/c4scc(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c3nsnc23)c(-c2ccccc2)c1-c1ccccc1)\c1scc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C74H48N2S5/c1-9-25-49(26-10-1)59-47-77-61(65(59)51-29-13-3-14-30-51)43-45-63-67(53-33-17-5-18-34-53)69(55-37-21-7-22-38-55)73(79-63)57-41-42-58(72-71(57)75-81-76-72)74-70(56-39-23-8-24-40-56)68(54-35-19-6-20-36-54)64(80-74)46-44-62-66(52-31-15-4-16-32-52)60(48-78-62)50-27-11-2-12-28-50/h1-48H/b45-43+,46-44+
InChIKeyGDSOSKCOKUZXLU-MWOVFPFUSA-N
XLogP22.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.55
LogP ≤ 522.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 59141211) is 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole is C(=C/c1sc(-c2ccc(-c3sc(/C=C/c4scc(-c5ccccc5)c4-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c3nsnc23)c(-c2ccccc2)c1-c1ccccc1)\c1scc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is GDSOSKCOKUZXLU-MWOVFPFUSA-N. The full InChI is InChI=1S/C74H48N2S5/c1-9-25-49(26-10-1)59-47-77-61(65(59)51-29-13-3-14-30-51)43-45-63-67(53-33-17-5-18-34-53)69(55-37-21-7-22-38-55)73(79-63)57-41-42-58(72-71(57)75-81-76-72)74-70(56-39-23-8-24-40-56)68(54-35-19-6-20-36-54)64(80-74)46-44-62-66(52-31-15-4-16-32-52)60(48-78-62)50-27-11-2-12-28-50/h1-48H/b45-43+,46-44+.
What are the key properties of 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1125.55 g/mol, XLogP of 22.95, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[(E)-2-(3,4-diphenylthiophen-2-yl)ethenyl]-3,4-diphenylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59141211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).